CID 15956530

Chembl1090054

Structural Information

Molecular Formula
C15H21NO3
SMILES
CC(C)C1=CC(=O)C(=C(C=C1)CN2CCOCC2)O
InChI
InChI=1S/C15H21NO3/c1-11(2)12-3-4-13(15(18)14(17)9-12)10-16-5-7-19-8-6-16/h3-4,9,11H,5-8,10H2,1-2H3,(H,17,18)
InChIKey
CKKANQHIQPKNFI-UHFFFAOYSA-N
Compound name
2-hydroxy-3-(morpholin-4-ylmethyl)-6-propan-2-ylcyclohepta-2,4,6-trien-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

263.15213 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 264.159406 157.5
[M+Na]+ 286.141348 161.3
[M-H]- 262.144854 162.7
[M+NH4]+ 281.185953 169.9
[M+K]+ 302.115288 164.4
[M+H-H2O]+ 246.149390 150.3
[M+HCOO]- 308.150331 172.9
[M+CH3COO]- 322.165981 196.8
[M+Na-2H]- 284.126796 159.1
[M]+ 263.15158142 153.1
[M]- 263.15267858 153.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.